(1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol

C20H33ClO2S — CID 59303362

IUPAC(1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol
SMILESCCSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H33ClO2S/c1-2-24-13-7-6-10-16-17(20(23)14-18(16)21)11-12-19(22)15-8-4-3-5-9-15/h15-20,22-23H,2-10,13-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyQZUDWZWNENJIBZ-LASHMREHSA-N
MW373.00 g/mol
LogP4.46
Rot. Bonds7

About (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol

(1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol (PubChem CID 59303362) has the molecular formula C20H33ClO2S and a molecular weight of 373.00 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol
PubChem CID59303362
Molecular FormulaC20H33ClO2S
Molecular Weight373.00 g/mol
Exact Mass372.19
IUPAC Name(1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol
SMILESCCSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H33ClO2S/c1-2-24-13-7-6-10-16-17(20(23)14-18(16)21)11-12-19(22)15-8-4-3-5-9-15/h15-20,22-23H,2-10,13-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyQZUDWZWNENJIBZ-LASHMREHSA-N
XLogP4.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.00
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol (CID 59303362) is (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol is CCSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol?
The InChIKey is QZUDWZWNENJIBZ-LASHMREHSA-N. The full InChI is InChI=1S/C20H33ClO2S/c1-2-24-13-7-6-10-16-17(20(23)14-18(16)21)11-12-19(22)15-8-4-3-5-9-15/h15-20,22-23H,2-10,13-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol?
(1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol has a molecular weight of 373.00 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-(4-ethylsulfanylbutyl)cyclopentan-1-ol is sourced from PubChem (CID 59303362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).